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NCID-ZINC01576282

 MMsINC code: MMs02234868
Type: Neutral
Formula: C9H19N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N)C(N)CC
InChI:   InChI=1/C9H19N3O2/c1-4-6(10)9(14)12-7(5(2)3)8(11)13/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=45.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -0.99276  SlogP: -0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203717  Sterimol/B1: 2.23217  Sterimol/B2: 3.92633  Sterimol/B3: 4.03296
  Sterimol/B4: 4.85803  Sterimol/L: 12.0601 
 
 Surface and Volume Properties
  Accessible surface: 417.664  Positive charged surface: 293.063  Negative charged surface: 124.601  Volume: 205.5
  Hydrophobic surface: 181.529  Hydrophilic surface: 236.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02234869
NCID-ZINC01576282